Del 16 - International Series of Monographs on Chemistry

Density-Functional Theory of Atoms and Molecules

Häftad, Engelska, 1995

AvRobert G. Parr,Yang Weitao,William R. Kenan Jr Professor of Theoretical Chemistry) Parr, Robert G. (William R. Kenan Jr Professor of Theoretical Chemistry,both at University of North Carolina at Chapel Hill) Yang Weitao (Postdoctoral Fellow, Postdoctoral Fellow

3 139 kr

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This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.

Produktinformation

Utgivningsdatum1995-01-05
Mått153 x 229 x 22 mm
Vikt517 g
FormatHäftad
SpråkEngelska
SerieInternational Series of Monographs on Chemistry
Antal sidor352
FörlagOUP USA
ISBN9780195092769

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Fysik inom Naturvetenskap och teknik
Fysikalisk kemi inom Naturvetenskap och teknik

The theory of atoms, molecules and solids is largely dependent on good approximate solutions to appropriate quantum mechanical many-electron systems. Thus the appearance in recent years, of a new practical way to generate such solutions has met with considerable interest. The method is the density-functional method (DFT) in the local density approximation (LDA). . . . R.G. Parr and W. Yang are experienced professionals in this area . . . Their book is a thorough and solid introduction to the DFT. . . . I found the book well written, accurate and helpful. I recommend it.

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